N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide

C22H24FIN4O5 — CID 126175404

About N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide

N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide (PubChem CID 126175404) has the molecular formula C22H24FIN4O5 and a molecular weight of 570.36 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
• PubChem CID: 126175404
• Molecular Formula: C22H24FIN4O5
• Molecular Weight: 570.36 g/mol
• Exact Mass: 570.08
• IUPAC Name: N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
• SMILES: CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/C22H24FIN4O5/c1-4-13(2)26-21(30)22(31)28-25-11-14-9-17(24)20(18(10-14)32-3)33-12-19(29)27-16-7-5-15(23)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t13-/m1/s1
• InChIKey: OWUOTJREBIDJGN-YZVKNKPJSA-N
• XLogP: 2.82
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.36
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide (CID 126175404) is N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide is CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide?

The InChIKey is OWUOTJREBIDJGN-YZVKNKPJSA-N. The full InChI is InChI=1S/C22H24FIN4O5/c1-4-13(2)26-21(30)22(31)28-25-11-14-9-17(24)20(18(10-14)32-3)33-12-19(29)27-16-7-5-15(23)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t13-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide?

N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 570.36 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126175404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).